MMsINC Database Search


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MMsINC code: MMs02664187

Type: Neutral
Formula: C₁₂H₁₃ClF₃NO

SMILES:

Clc1ccc(cc1NC(=O)C(CC)C)C(F)(F)F

InChI:

InChI=1/C12H13ClF3NO/c1-3-7(2)11(18)17-10-6-8(12(14,15)16)4-5-9(10)13/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6528 kcal/mol

Physical Properties
Molecular Weight: 279.689 g/mol	logS: -4.30393	SlogP: 4.6549	Reactive groups: 0

Topological Properties
Globularity: 0.0622798	Sterimol/B1: 2.53963	Sterimol/B2: 3.63723	Sterimol/B3: 3.92338
Sterimol/B4: 6.19538	Sterimol/L: 13.2939

Surface and Volume Properties
Accessible surface: 470.427	Positive charged surface: 201.09	Negative charged surface: 269.337	Volume: 231.625
Hydrophobic surface: 299.796	Hydrophilic surface: 170.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.